Earlier quoted context omitted.
Well, then why spend all this time searching in a lab? Instead, run a bunch of simulations until the compounds with properties you desire just sort of pop out as the top hits in your simulations? (I say this as somebody with a decade+ of experience running large ensembles of classical MD simulations, but not so much experience with inorganic DFT)
If you run a bunch of simulations to brute-force-find what you're looking for, you run into a problem of infinitely many things to simulate. It is better to use domain knowledge to eliminate things that don't work and narrow down things that would have high chance of working in theory to give some sort of directional guidance for your research.
Turn the material science problem around: instead of looking for a substance that has a specific property, look at many substances until small amounts of any interesting property (young's modulus, etc) show up. By looking for "anything interesting" you are more likely to find something of interesting (ideally, several somethings). And then you also know a starting place to begin optimiziation.
(I'm not saying these things out of ignorance; this technique has worked well for me at times when I had exceptionally large amounts of CPU available to me, and it's also worked well in the drug industry, which has similar problems to material science.)